CID 131766043

Tg(18:4(6z,9z,12z,15z)/22:5(7z,10z,13z,16z,19z)/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C65H96O6
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C65H96O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-40-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-42-39-36-27-24-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-41-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-29,32-36,40-45,49,52,62H,4-6,13-15,22-24,30-31,37-39,46-48,50-51,53-61H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,34-32-,35-33-,36-27-,43-40-,44-41-,45-42-,52-49-/t62-/m0/s1
InChIKey
SGRMFHUUIMJYPB-VKYITSMUSA-N
Compound name
[(2S)-1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

972.7207 Da
Monoisotopic Mass

18.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 973.727976 323.1
[M+Na]+ 995.709918 333.5
[M-H]- 971.713424 314.0
[M+NH4]+ 990.754523 334.5
[M+K]+ 1011.683858 339.6
[M+H-H2O]+ 955.717960 323.2
[M+HCOO]- 1017.718901 327.0
[M+CH3COO]- 1031.734551 323.8
[M+Na-2H]- 993.695366 304.4
[M]+ 972.72015142 323.1
[M]- 972.72124858 323.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.